2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

C32H32ClF4N5O3 — CID 168817212

IUPAC2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCO[C@H](C)Cc1cc(-c2n[nH]c(C(F)(F)F)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C32H32ClF4N5O3/c1-18(43-3)13-20-14-21(29-39-30(41-40-29)32(35,36)37)16-38-26(20)17-42-11-9-19(10-12-42)23-5-4-6-27-28(23)45-31(2,44-27)24-8-7-22(33)15-25(24)34/h4-8,14-16,18-19H,9-13,17H2,1-3H3,(H,39,40,41)/t18-,31+/m1/s1
InChIKeyZQEBYAJEIMPRIB-OKXSDPAFSA-N
MW646.09 g/mol
LogP7.28
Rot. Bonds8

About 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 168817212) has the molecular formula C32H32ClF4N5O3 and a molecular weight of 646.09 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID168817212
Molecular FormulaC32H32ClF4N5O3
Molecular Weight646.09 g/mol
Exact Mass645.21
IUPAC Name2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCO[C@H](C)Cc1cc(-c2n[nH]c(C(F)(F)F)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C32H32ClF4N5O3/c1-18(43-3)13-20-14-21(29-39-30(41-40-29)32(35,36)37)16-38-26(20)17-42-11-9-19(10-12-42)23-5-4-6-27-28(23)45-31(2,44-27)24-8-7-22(33)15-25(24)34/h4-8,14-16,18-19H,9-13,17H2,1-3H3,(H,39,40,41)/t18-,31+/m1/s1
InChIKeyZQEBYAJEIMPRIB-OKXSDPAFSA-N
XLogP7.28
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.09
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 168817336
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 176655626
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxypropyl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167011125
6-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[(2R)-2-methoxypropyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 169090787
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[1-(methoxymethyl)cyclopropyl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 176739454
3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine
CID 176739416
1-[[2-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile
CID 176739356
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine
CID 176739427
1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile
CID 176739384
1-[[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridin-3-yl]methyl]cyclobutane-1-carbonitrile
CID 167010560
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine
CID 176769187
3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 176769201

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 168817212) is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is CO[C@H](C)Cc1cc(-c2n[nH]c(C(F)(F)F)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is ZQEBYAJEIMPRIB-OKXSDPAFSA-N. The full InChI is InChI=1S/C32H32ClF4N5O3/c1-18(43-3)13-20-14-21(29-39-30(41-40-29)32(35,36)37)16-38-26(20)17-42-11-9-19(10-12-42)23-5-4-6-27-28(23)45-31(2,44-27)24-8-7-22(33)15-25(24)34/h4-8,14-16,18-19H,9-13,17H2,1-3H3,(H,39,40,41)/t18-,31+/m1/s1.
What are the key properties of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 646.09 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 168817212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).